1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one

C27H20BrNO2 — CID 58608142

IUPAC1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one
SMILESO=c1c(C#Cc2ccc(Br)cc2)c(OCc2ccccc2)ccn1Cc1ccccc1
InChIInChI=1S/C27H20BrNO2/c28-24-14-11-21(12-15-24)13-16-25-26(31-20-23-9-5-2-6-10-23)17-18-29(27(25)30)19-22-7-3-1-4-8-22/h1-12,14-15,17-18H,19-20H2
InChIKeyWXGGAQJCPPKCMA-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.64
Rot. Bonds5

About 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one

1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one (PubChem CID 58608142) has the molecular formula C27H20BrNO2 and a molecular weight of 470.37 g/mol. Its IUPAC name is 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one
PubChem CID58608142
Molecular FormulaC27H20BrNO2
Molecular Weight470.37 g/mol
Exact Mass469.07
IUPAC Name1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one
SMILESO=c1c(C#Cc2ccc(Br)cc2)c(OCc2ccccc2)ccn1Cc1ccccc1
InChIInChI=1S/C27H20BrNO2/c28-24-14-11-21(12-15-24)13-16-25-26(31-20-23-9-5-2-6-10-23)17-18-29(27(25)30)19-22-7-3-1-4-8-22/h1-12,14-15,17-18H,19-20H2
InChIKeyWXGGAQJCPPKCMA-UHFFFAOYSA-N
XLogP5.64
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]phenyl]acetic acid
CID 11441746
3-bromo-1-[(4-methylphenyl)methyl]-4-phenylmethoxypyridin-2-one
CID 10287295
1-[(3-fluorophenyl)methyl]-4-phenylmethoxy-3-(2-trimethylsilylethynyl)pyridin-2-one
CID 22051088
1-benzyl-3-bromo-4-[(2-chlorophenyl)methoxy]pyridin-2-one
CID 10173044
3-bromo-4-[(4-fluorophenyl)methoxy]-1-[(4-phenylphenyl)methyl]pyridin-2-one
CID 11476791
4-[(3-bromo-2-oxo-4-phenylmethoxy-1-pyridinyl)methyl]-N'-hydroxybenzenecarboximidamide
CID 10151181
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
1-(3-chloropropyl)-3-phenylmethoxypyridin-2-one
CID 59537177
1-benzyl-5-(2-phenylethynyl)pyridin-2-one
CID 69443442
4-amino-1-benzyl-2-oxopyridine-3-carbonitrile
CID 794120
3-bromo-4-[(4-fluorophenyl)methoxy]-1-[(2-phenylphenyl)methyl]pyridin-2-one
CID 11202094

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one (CID 58608142) is 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one is O=c1c(C#Cc2ccc(Br)cc2)c(OCc2ccccc2)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is WXGGAQJCPPKCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO2/c28-24-14-11-21(12-15-24)13-16-25-26(31-20-23-9-5-2-6-10-23)17-18-29(27(25)30)19-22-7-3-1-4-8-22/h1-12,14-15,17-18H,19-20H2.
What are the key properties of 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one?
1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 470.37 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(4-bromophenyl)ethynyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 58608142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).